GENERAL INFO

Title: 000198668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.586036548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 0.7647 0.0963 1.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4745 -121.8881 -118.8238 1.0674 0.0531 0.3713

JOB |

Energies

Energy Value Units
SCF Done: -776.586018020 Eh
Zero-point correction 0.483537 Eh
Thermal correction to Energy 0.505492 Eh
Thermal correction to Enthalpy 0.506437 Eh
Thermal correction to Gibbs Free Energy 0.431920 Eh
Sum of electronic and zero-point Energies -776.102481 Eh
Sum of electronic and thermal Energies -776.080526 Eh
Sum of electronic and thermal Enthalpies -776.079581 Eh
Sum of electronic and thermal Free Energies -776.154098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 -0.7740 -0.0836 1.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3659 -121.8689 -118.8416 -1.0068 -0.0627 0.3910

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